N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

C28H56N4O3 — CID 46865330

About N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (PubChem CID 46865330) has the molecular formula C28H56N4O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• PubChem CID: 46865330
• Molecular Formula: C28H56N4O3
• Molecular Weight: 496.78 g/mol
• Exact Mass: 496.44
• IUPAC Name: N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C28H56N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(33)31-25(22-23(2)3)28(35)32-24(27(30)34)19-17-18-21-29/h23-25H,4-22,29H2,1-3H3,(H2,30,34)(H,31,33)(H,32,35)/t24-,25-/m0/s1
• InChIKey: WJIIIOYWXYMWCS-DQEYMECFSA-N
• XLogP: 5.10
• TPSA: 127.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (CID 46865330) is N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The InChIKey is WJIIIOYWXYMWCS-DQEYMECFSA-N. The full InChI is InChI=1S/C28H56N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(33)31-25(22-23(2)3)28(35)32-24(27(30)34)19-17-18-21-29/h23-25H,4-22,29H2,1-3H3,(H2,30,34)(H,31,33)(H,32,35)/t24-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 496.78 g/mol, XLogP of 5.10, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is sourced from PubChem (CID 46865330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).